REMARK Name = BDB061931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.140 -0.479 2.673 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.107 -1.387 1.508 0.00 0.00 -0.302 N ATOM 3 H LIG 1 2.656 -0.937 2.236 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 0.734 -1.352 1.543 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.048 -1.973 0.732 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.846 -2.260 0.602 0.00 0.00 +0.163 C BRANCH 6 10 ATOM 7 C LIG 1 6.418 -3.591 0.921 0.00 0.00 +0.128 C ATOM 8 N LIG 1 5.072 -3.318 0.479 0.00 0.00 -0.317 N ATOM 9 H LIG 1 4.614 -4.016 -0.094 0.00 0.00 +0.148 HD ATOM 10 C LIG 1 4.297 -2.368 1.112 0.00 0.00 +0.233 C ATOM 11 O LIG 1 4.720 -1.660 2.027 0.00 0.00 -0.274 OA ENDBRANCH 6 10 BRANCH 6 12 ATOM 12 C LIG 1 2.757 -1.857 -0.884 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 2.940 -0.390 -1.216 0.00 0.00 -0.045 A ATOM 14 C LIG 1 4.107 0.307 -0.877 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.255 1.655 -1.220 0.00 0.00 +0.003 A ATOM 16 C LIG 1 3.252 2.325 -1.933 0.00 0.00 -0.050 A ATOM 17 C LIG 1 3.401 3.779 -2.273 0.00 0.00 +0.044 C ATOM 18 C LIG 1 2.091 1.629 -2.281 0.00 0.00 +0.003 A ATOM 19 C LIG 1 1.939 0.284 -1.931 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -1.300 -0.690 2.776 0.00 0.00 -0.303 N ATOM 21 H LIG 1 -1.880 -0.397 1.990 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -1.827 -1.764 3.458 0.00 0.00 +0.228 C ATOM 23 O LIG 1 -1.174 -2.481 4.211 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.339 -1.937 3.253 0.00 0.00 +0.177 C BRANCH 24 25 ATOM 25 N LIG 1 -3.779 -1.377 1.957 0.00 0.00 -0.304 NA ATOM 26 H LIG 1 -4.785 -1.220 1.992 0.00 0.00 +0.123 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.513 -2.313 0.858 0.00 0.00 +0.116 C BRANCH 27 28 ATOM 28 C LIG 1 -3.851 -1.671 -0.465 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -2.918 -0.842 -1.104 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -3.232 -0.221 -2.313 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.481 -0.419 -2.895 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.418 -1.236 -2.267 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.107 -1.856 -1.055 0.00 0.00 +0.005 A ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 C LIG 1 0.466 1.013 2.486 0.00 0.00 +0.059 C BRANCH 34 35 ATOM 35 C LIG 1 -0.119 1.621 1.236 0.00 0.00 -0.024 C ATOM 36 C LIG 1 -1.208 2.404 1.228 0.00 0.00 +0.004 C BRANCH 36 37 ATOM 37 C LIG 1 -1.779 2.969 0.001 0.00 0.00 -0.025 A ATOM 38 C LIG 1 -3.159 2.866 -0.219 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -3.738 3.418 -1.364 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -2.942 4.085 -2.294 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -1.570 4.204 -2.078 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -0.990 3.649 -0.934 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 13